2-methyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 275333
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c1(c2nc(cs2)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1csc(n1)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C9H9N3OS/c1-5-4-14-9(11-5)7-3-10-6(2)12-8(7)13/h3-4H,1-2H3,(H,10,12,13)
• InChIKey: YOMAWXZBPGFYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-(4-methyl-1,3-thiazol-2-yl)-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD18917332
• PubChem SID: 164331243
• PubChem CID: 54593639

CALCULATED PROPERTIES

• Acid pKa: 11.382806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32670975
• LogD (pH = 7.4): 0.32667163
• Log P: 0.32671168
• Molar Refractivity: 53.0789 cm^3
• Polarizability: 20.16103 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304°C
• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%